Molecule

ID:115561

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄OS
Molecular Mass
248.30418
Exact Mass
248.07318202
Charge
0
InChI
InChI=1S/C11H12N4OS/c1-16-9-4-2-8(3-5-9)14-6-7-15-10(14)12-13-11(15)17/h2-5H,6-7H2,1H3,(H,13,17)
InChIKey
BEQIAFAWTYLGGU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N1CCn2c1nnc2S
Isomeric Smiles
c12n(c(nn1)S)CCN2c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
7.5864253
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.910574
LogD (pH = 7.4)
1.706836
Log P
1.914113
Molar Refractivity
68.9592
Polarizability
25.463312
Polar Surface Area
43.18
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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